methyl 2-[(1S,3R,4S,7S,8S,11R,12R,13S)-2,12-dimethyl-9-oxo-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-3-yl]acetate
PubChem CID: 101981632
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1C1CCC3CCC2C31 |
| Np Classifier Class | Picrotoxane sesquiterpenoids, Terpenoid alkaloids |
| Deep Smiles | COC=O)C[C@H]NC)[C@H][C@][C@@H]5CC[C@H]5[C@H][C@@H][C@H]9OC5=O))))CC)C))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1OC2CC1C1CCC3CNC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1S,3R,4S,7S,8S,11R,12R,13S)-2,12-dimethyl-9-oxo-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-3-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H29NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCC3CNC2C31 |
| Inchi Key | IAIIJNHQMKXPHL-SJKXWSOMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dendrine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC(C)=O |
| Compound Name | methyl 2-[(1S,3R,4S,7S,8S,11R,12R,13S)-2,12-dimethyl-9-oxo-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-3-yl]acetate |
| Exact Mass | 335.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H29NO4/c1-9(2)14-15-11-7-6-10-12(8-13(21)23-5)20(4)17(19(10,11)3)16(14)24-18(15)22/h9-12,14-17H,6-8H2,1-5H3/t10-,11+,12-,14+,15+,16-,17-,19+/m1/s1 |
| Smiles | CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N([C@@H]4CC(=O)OC)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids, Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279